[
  {
    "molid": "mol20002",
    "smiles": "COCCN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1",
        "std_free_energy": -5.337795257568359,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCC[NH+]1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1",
        "std_free_energy": -7.763871192932129,
        "relative_population": 0.5796702844367569
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COCCN1CC[NH+](CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1",
        "std_free_energy": -7.368300914764404,
        "relative_population": 0.3902896628204423
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]